PubChemLite - 88938-56-1 (C22H28N6O8S)

Structural Information

Molecular Formula

SMILES

CCC(=O)OCCN(CCOC(=O)CC)C1=C(C=C(C(=C1)NC(=O)C)N=NC2=NC=C(S2)[N+](=O)[O-])OC

InChI

InChI=1S/C22H28N6O8S/c1-5-20(30)35-9-7-27(8-10-36-21(31)6-2)17-11-15(24-14(3)29)16(12-18(17)34-4)25-26-22-23-13-19(37-22)28(32)33/h11-13H,5-10H2,1-4H3,(H,24,29)

InChIKey

FRCAJBYHCIPLTD-UHFFFAOYSA-N

Compound name

2-[5-acetamido-2-methoxy-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]-N-(2-propanoyloxyethyl)anilino]ethyl propanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	537.17623	223.8
[M+Na]+	559.15817	223.4
[M-H]-	535.16167	232.2
[M+NH4]+	554.20277	255.7
[M+K]+	575.13211	219.7
[M+H-H2O]+	519.16621	216.6
[M+HCOO]-	581.16715	253.7
[M+CH3COO]-	595.18280	253.9
[M+Na-2H]-	557.14362	224.8
[M]+	536.16840	232.7
[M]-	536.16950	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.17623

223.8

[M+Na]+

559.15817

223.4

[M-H]-

535.16167

232.2

[M+NH4]+

554.20277

255.7

[M+K]+

575.13211

219.7

[M+H-H2O]+

519.16621

216.6

[M+HCOO]-

581.16715

253.7

[M+CH3COO]-

595.18280

253.9

[M+Na-2H]-

557.14362

224.8

[M]+

536.16840

232.7

[M]-

536.16950

232.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

88938-56-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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